PubChemLite - Alpha-zearalenol (C18H24O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC[C@@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O

InChI

InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

InChIKey

FPQFYIAXQDXNOR-QDKLYSGJSA-N

Compound name

(4S,8R,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	321.16966	173.3
[M+Na]+	343.15160	179.0
[M-H]-	319.15510	173.1
[M+NH4]+	338.19620	182.9
[M+K]+	359.12554	176.8
[M+H-H2O]+	303.15964	170.9
[M+HCOO]-	365.16058	185.3
[M+CH3COO]-	379.17623	195.1
[M+Na-2H]-	341.13705	173.5
[M]+	320.16183	166.6
[M]-	320.16293	166.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.16966

173.3

[M+Na]+

343.15160

179.0

[M-H]-

319.15510

173.1

[M+NH4]+

338.19620

182.9

[M+K]+

359.12554

176.8

[M+H-H2O]+

303.15964

170.9

[M+HCOO]-

365.16058

185.3

[M+CH3COO]-

379.17623

195.1

[M+Na-2H]-

341.13705

173.5

[M]+

320.16183

166.6

[M]-

320.16293

166.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Alpha-zearalenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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